1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide

C14H26N2O3S — CID 115442449

IUPAC1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)NCC2CCCS2(=O)=O)CC1
InChIInChI=1S/C14H26N2O3S/c1-11-4-6-14(10-15,7-5-11)13(17)16-9-12-3-2-8-20(12,18)19/h11-12H,2-10,15H2,1H3,(H,16,17)
InChIKeyZTVSZRVZUVYTBP-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.83
Rot. Bonds4

About 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide

1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide (PubChem CID 115442449) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide
PubChem CID115442449
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)NCC2CCCS2(=O)=O)CC1
InChIInChI=1S/C14H26N2O3S/c1-11-4-6-14(10-15,7-5-11)13(17)16-9-12-3-2-8-20(12,18)19/h11-12H,2-10,15H2,1H3,(H,16,17)
InChIKeyZTVSZRVZUVYTBP-UHFFFAOYSA-N
XLogP0.83
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)cyclohexanecarboxamide
CID 2964618
2-cyclohexyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamide
CID 3899063
2-cyclohexyl-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)acetamide
CID 49724754
3-cyclohexyl-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)propanamide
CID 49724756
4-butyl-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)cyclohexanecarboxamide
CID 49724757
N-(1,1-dioxothiolan-3-yl)cyclohexylcarboxamide
CID 2835686
N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)-4-(methylsulfonamidomethyl)cyclohexanecarboxamide
CID 49676242
N,4,4-trimethyl-1-pentylsulfonylcyclohexane-1-carboxamide
CID 58623230
1-butylsulfonyl-N,4,4-trimethylcyclohexane-1-carboxamide
CID 58623277
(1-Aminomethyl-4-cyclopropylmethanesulfonyl-cyclohexyl)-pyrrolidin-1-yl-methanone
CID 68682186
4-(3-ethylsulfonylpropyl)-N,1,4-trimethylcyclohexane-1-carboxamide
CID 70994731
N-(2-methylsulfonylethyl)cyclohexanecarboxamide
CID 91299757

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide (CID 115442449) is 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide is CC1CCC(CN)(C(=O)NCC2CCCS2(=O)=O)CC1.
What is the InChIKey of 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is ZTVSZRVZUVYTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-11-4-6-14(10-15,7-5-11)13(17)16-9-12-3-2-8-20(12,18)19/h11-12H,2-10,15H2,1H3,(H,16,17).
What are the key properties of 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide?
1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 115442449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).